6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one

C12H14N4OS — CID 1840090

IUPAC6,6-dimethyl-2-methylsulfanyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)SC)C
InChIInChI=1S/C12H14N4OS/c1-12(2)4-8-7(9(17)5-12)6-16-10(13-8)14-11(15-16)18-3/h6H,4-5H2,1-3H3
InChIKeySQWYCSZNEIDEBV-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.90
Rot. Bonds1

About 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one

6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one (PubChem CID 1840090) has the molecular formula C12H14N4OS and a molecular weight of 262.33 g/mol. Its IUPAC name is 6,6-dimethyl-2-methylsulfanyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
PubChem CID1840090
Molecular FormulaC12H14N4OS
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name6,6-dimethyl-2-methylsulfanyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)SC)C
InChIInChI=1S/C12H14N4OS/c1-12(2)4-8-7(9(17)5-12)6-16-10(13-8)14-11(15-16)18-3/h6H,4-5H2,1-3H3
InChIKeySQWYCSZNEIDEBV-UHFFFAOYSA-N
XLogP1.90
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity362

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one with MolForge

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Related Compounds

8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 1476963
2-(Cyanomethyl)-6-oxo-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carbonitrile
CID 3759401
6,7,8,9-Tetrahydro-8,8-dimethyl-6-oxopyrazolo(1,5-a)quinazoline-3-carbonitrile
CID 1480426
1-(4,6-dimethylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 1964183
8,8-dimethyl-2-(methylsulfanyl)-8,9-dihydro[1,2,4]triazolo[1,5-a]quinazolin-6(7H)-one
CID 1473220
6,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1945094
2-(methylthio)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3161782
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1844484
1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 4891357
6,6-dimethyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1859050
2-Methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029063
2-(trifluoromethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505498

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one?
The IUPAC name of 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one (CID 1840090) is 6,6-dimethyl-2-methylsulfanyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one?
The canonical SMILES for 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one is CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)SC)C.
What is the InChIKey of 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one?
The InChIKey is SQWYCSZNEIDEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-12(2)4-8-7(9(17)5-12)6-16-10(13-8)14-11(15-16)18-3/h6H,4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one?
6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one has a molecular weight of 262.33 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one is sourced from PubChem (CID 1840090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).